Hi, Steve,
thanks.
Is there no other possibiliy? Like setting a search option that non-ring
should not match ring atoms?
The reason I am asking is that my query molecules come from an SD file,
so converting them into Smarts would be difficult.
Kind regards,
Axel
On 29.06.2018 10:06, Stephen Roughley wrote:
Axel,
You need to use a SMARTS query:
q = Chem.MolFromSmarts("[CR0][CR0][CR0]")
Have a look at
http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html
Steve
On 29 June 2018 at 08:04, Axel Pahl <axelp...@gmx.de
<mailto:axelp...@gmx.de>> wrote:
Dear all,
my google-fu is failing is me.
Is it possible in substructure searches to have chain atoms NOT
match ring atoms?
In essence, I would like the following example query for n-propane
in cyclo-hexane to return False (currently it is returning True):
mol = Chem.MolFromSmiles("C1CCCCC1")
q = Chem.MolFromSmiles("CCC")
print(mol.HasSubstructMatch(q)) # ==> True
Many thanks in advance for your help.
Kind regards,
Axel
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